C_(60)哌嗪加成物的结构及光谱研究  

QUANTUM CHEMICAL STUDIES ON THE STRUCTURES AND SPECTRA FOR THE ADDITION PRODUCT C 64 N 2H 8

作　　者：陈中方[1] 滕启文[1] 吴师[1] 潘荫明[1] 赵学庄[1] 唐敖庆[2] 封继康 

机构地区：[1]南开大学化学系 [2]吉林大学理论化学研究所

出　　处：《化学研究与应用》1998年第1期38-42,共5页Chemical Research and Application

基　　金：国家自然科学基金

摘　　要：用ＩＮＤＯ系列方法研究了Ｃ６０的哌嗪衍生物Ｃ６０Ｎ２（Ｃ２Ｈ４）２的结构。结果表明［６，６］，异构体具有Ｃ２ｖ对称性［６，５］，异构体具有Ｃｓ对称性，前者能量较低。以优化构型为基础，计算两种加成产物的ＵＶ谱，结果表明，［６，６］异构体的特征吸收与实验值相符，同时对［６，５］异构体的ＵＶ谱进行理论预测，对电子跃迁进行了理论指认，并分析了光谱红移的原因。The INDO series methods have been used to study the structures of the two kinds of isomers,which are adduct and adduct of C 64 N 2H 8(piperazine adduct of C 60 ).It is indicated that isomer has C 2v symmestry,while isomer has Cs symmestry.Furthermore,the total energy of isomer is lower than isomer.The electronic spectra for both isomers have been calculated based on the optimized geometries and the reason for the red-shift of the spectra has been discussed.

关 键 词：C60N2(C2H4)2 UV谱 INDO 碳60 哌嗪衍生物 加成 

分 类 号：O613.71[理学—无机化学] O626.415[理学—化学]